sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol

C23H29N4NaO2 — CID 14962944

IUPACsodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol
SMILESCCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIInChI=1S/C23H29N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16H,4,6,9-10,13-14H2,1-3H3,(H-,24,25,26,27,28);/q-1;+1
InChIKeySFAHBMMLPRDRCL-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.68
Rot. Bonds10

About sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol

sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol (PubChem CID 14962944) has the molecular formula C23H29N4NaO2 and a molecular weight of 416.50 g/mol. Its IUPAC name is sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol.

Molecular Properties

Compound Namesodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol
PubChem CID14962944
Molecular FormulaC23H29N4NaO2
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Namesodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol
SMILESCCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIInChI=1S/C23H29N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16H,4,6,9-10,13-14H2,1-3H3,(H-,24,25,26,27,28);/q-1;+1
InChIKeySFAHBMMLPRDRCL-UHFFFAOYSA-N
XLogP1.68
TPSA82.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol?
The IUPAC name of sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol (CID 14962944) is sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol.
What is the SMILES notation for sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol?
The canonical SMILES for sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol is CCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+].
What is the InChIKey of sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol?
The InChIKey is SFAHBMMLPRDRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16H,4,6,9-10,13-14H2,1-3H3,(H-,24,25,26,27,28);/q-1;+1.
What are the key properties of sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol?
sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol has a molecular weight of 416.50 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol is sourced from PubChem (CID 14962944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).